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BDBM4721

E3L000029
Internal ID: BDB000029
Activity data available Local docking-ready structure
Dock with O95365
Structure
/e3_file/ligand_db/generated/BDB000029/BDB000029.sdf
Basic Properties
Compound ID
E3L000029
Internal ID
BDB000029
Molecular formula
C26H25N5O6
Molecular weight
503.515000
Exact mass
503.180484
XLogP
2.5412
TPSA
131.8600
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
37 / 6
Activity summary
EC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
DBSACWOVBWXHHZ-UHFFFAOYSA-N
SMILES
COc1cc2c(cnn2C2CCOCC2)cc1Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
Aliases
BDBM4721 (preferred) 2-(2,6-dioxopiperidin-3-yl)-4-((6-methoxy-1-(tetrahydro-2H-pyran-4-yl)-1H-indazol-5-yl)amino)isoindoline-1,3-dione (source_name) BDBM4721 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O95365 ZBTB7A;FBI1;LRF;ZBTB7;ZNF857A
Zinc finger and BTB domain-containing protein 7A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM4721 medium
; target=Zinc finger and BTB domain-containing protein 7A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM4721 Open - 10.7270/Q24X5DJ6
PubChem CID171554275 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(cnn2C2CCOCC2)cc1Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000029/BDB000029.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000029/BDB000029.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000029/BDB000029.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000029/BDB000029.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000029/BDB000029.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Zinc finger and BTB domain-containing protein 7A
O95365
E3 ligase component 		BindingDB:BDBM4721 EC50 55 nM High DOI: 10.7270/Q24X5DJ6 1